methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-[4-(pyridin-2-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 535385
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1ccc(c2ncccc2)cc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C22H23N3O4/c1-4-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)14-10-8-13(9-11-14)15-7-5-6-12-23-15/h5-12,16-18,24H,4H2,1-3H3/t16-,17-,18-,22-/m1/s1
• InChIKey: FPYXRMBPUGMQRR-OZQHCQBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-[4-(pyridin-2-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-5-methyl-4,6-dioxo-3-[4-(pyridin-2-yl)phenyl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-5-methyl-4,6-dioxo-3-(4-pyridin-2-ylphenyl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.710162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.271774
• LogD (pH = 7.4): 1.968463
• Log P: 1.9896758
• 摩尔折射率: 104.7737 cm^3
• 极化性: 42.74363 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.89
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5